(2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C19H17FN4O4 — CID 137349224

IUPAC(2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1C[C@@H]2C(c3ccn(-c4ccc(F)cc4)n3)[C@@H]2C1
InChIInChI=1S/C19H17FN4O4/c20-11-1-3-12(4-2-11)23-8-7-15(21-23)18-13-9-22(10-14(13)18)19(27)28-24-16(25)5-6-17(24)26/h1-4,7-8,13-14,18H,5-6,9-10H2/t13-,14+,18?
InChIKeyFNIBKVOGYHDUDM-UUVAVEHKSA-N
MW384.37 g/mol
LogP1.86
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

(2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 137349224) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID137349224
Molecular FormulaC19H17FN4O4
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1C[C@@H]2C(c3ccn(-c4ccc(F)cc4)n3)[C@@H]2C1
InChIInChI=1S/C19H17FN4O4/c20-11-1-3-12(4-2-11)23-8-7-15(21-23)18-13-9-22(10-14(13)18)19(27)28-24-16(25)5-6-17(24)26/h1-4,7-8,13-14,18H,5-6,9-10H2/t13-,14+,18?
InChIKeyFNIBKVOGYHDUDM-UUVAVEHKSA-N
XLogP1.86
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 137349224) is (2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is O=C(ON1C(=O)CCC1=O)N1C[C@@H]2C(c3ccn(-c4ccc(F)cc4)n3)[C@@H]2C1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is FNIBKVOGYHDUDM-UUVAVEHKSA-N. The full InChI is InChI=1S/C19H17FN4O4/c20-11-1-3-12(4-2-11)23-8-7-15(21-23)18-13-9-22(10-14(13)18)19(27)28-24-16(25)5-6-17(24)26/h1-4,7-8,13-14,18H,5-6,9-10H2/t13-,14+,18?.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
(2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 384.37 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (1R,5S)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 137349224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).